(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione

C18H26N2O2 — CID 165420575

IUPAC(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2)CC(=O)N1CCC(C)(C)C
InChIInChI=1S/C18H26N2O2/c1-14-17(22)19(12-15-8-6-5-7-9-15)13-16(21)20(14)11-10-18(2,3)4/h5-9,14H,10-13H2,1-4H3/t14-/m0/s1
InChIKeyOZNMTYNDHZJXAZ-AWEZNQCLSA-N
MW302.42 g/mol
LogP2.68
Rot. Bonds4

About (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione

(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione (PubChem CID 165420575) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
PubChem CID165420575
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2)CC(=O)N1CCC(C)(C)C
InChIInChI=1S/C18H26N2O2/c1-14-17(22)19(12-15-8-6-5-7-9-15)13-16(21)20(14)11-10-18(2,3)4/h5-9,14H,10-13H2,1-4H3/t14-/m0/s1
InChIKeyOZNMTYNDHZJXAZ-AWEZNQCLSA-N
XLogP2.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-benzyl-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
CID 165426700
(3S)-1-benzyl-4-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165418850
(3R)-1-benzyl-4-[2-(2-ethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165423642
(3R)-1-benzyl-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 165421787
(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(3S)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424137
(3R)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 164687936
(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 177116281
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
(3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165425878
(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423919

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione (CID 165420575) is (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione is C[C@H]1C(=O)N(Cc2ccccc2)CC(=O)N1CCC(C)(C)C.
What is the InChIKey of (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione?
The InChIKey is OZNMTYNDHZJXAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-17(22)19(12-15-8-6-5-7-9-15)13-16(21)20(14)11-10-18(2,3)4/h5-9,14H,10-13H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione?
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione has a molecular weight of 302.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165420575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).